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PUBCHEM-ZINC06474496

MMsINC code: MMs03754453

Type: Neutral
Formula: C22H19N3O
SMILES:   O(C(n1nnc2c1cccc2)c1ccccc1)C\C=C\c1ccccc1
InChI:   InChI=1/C22H19N3O/c1-3-10-18(11-4-1)12-9-17-26-22(19-13-5-2-6-14-19)25-21-16-8-7-15-20(21)23-24-25/h1-16,22H,17H2/b12-9+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.414 g/mol  logS: -5.11566  SlogP: 4.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959039  Sterimol/B1: 3.74974  Sterimol/B2: 4.02849  Sterimol/B3: 4.91726
  Sterimol/B4: 7.45783  Sterimol/L: 17.1489 
 
 Surface and Volume Properties
  Accessible surface: 640.949  Positive charged surface: 325.765  Negative charged surface: 315.183  Volume: 346.625
  Hydrophobic surface: 565.293  Hydrophilic surface: 75.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.